pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.53	Datawarrior	1	0	CC[N+](O)(CC)c1ccccc1	CC[N+]([O-])(CC)c1ccccc1	mol12686	CC[N+](O)(CC)c1ccccc1
4.5300002	OCHEM	1	0	CC[N+](O)(CC)c1ccccc1	CC[N+]([O-])(CC)c1ccccc1	mol12686	CC[N+](O)(CC)c1ccccc1
4.43	AttenGpKa training set	1	0	CC[N+](O)(CC)c1ccccc1	CC[N+]([O-])(CC)c1ccccc1	mol12686	CC[N+](O)(CC)c1ccccc1